3-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 486977
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: n1(c(=O)c2c(nc1)scc2)C(c1nc(no1)CCC)C
• Canonical SMILES: CC(n1cnc2c(c1=O)ccs2)c1nc(no1)CCC
• InChI: InChI=1S/C13H14N4O2S/c1-3-4-10-15-11(19-16-10)8(2)17-7-14-12-9(13(17)18)5-6-20-12/h5-8H,3-4H2,1-2H3
• InChIKey: KPVULWQMQUYZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 3-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3593948
• LogD (pH = 7.4): 2.3595226
• Log P: 2.3595243
• 摩尔折射率: 76.9637 cm^3
• 极化性: 27.607286 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.42
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4